1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid

C16H25F2NO6S — CID 130312904

IUPAC1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESCCCNC1(O)C2CC3C[C@H]1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C16H25F2NO6S/c1-2-3-19-16(21)11-4-10-5-12(16)8-14(6-10,7-11)13(20)25-9-15(17,18)26(22,23)24/h10-12,19,21H,2-9H2,1H3,(H,22,23,24)/t10?,11-,12?,14?,16?/m0/s1
InChIKeyWFCQAZMQKNITHE-KGWVMYMGSA-N
MW397.44 g/mol
LogP1.52
Rot. Bonds7

About 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 130312904) has the molecular formula C16H25F2NO6S and a molecular weight of 397.44 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid
PubChem CID130312904
Molecular FormulaC16H25F2NO6S
Molecular Weight397.44 g/mol
Exact Mass397.14
IUPAC Name1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESCCCNC1(O)C2CC3C[C@H]1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C16H25F2NO6S/c1-2-3-19-16(21)11-4-10-5-12(16)8-14(6-10,7-11)13(20)25-9-15(17,18)26(22,23)24/h10-12,19,21H,2-9H2,1H3,(H,22,23,24)/t10?,11-,12?,14?,16?/m0/s1
InChIKeyWFCQAZMQKNITHE-KGWVMYMGSA-N
XLogP1.52
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid (CID 130312904) is 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid is CCCNC1(O)C2CC3C[C@H]1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid?
The InChIKey is WFCQAZMQKNITHE-KGWVMYMGSA-N. The full InChI is InChI=1S/C16H25F2NO6S/c1-2-3-19-16(21)11-4-10-5-12(16)8-14(6-10,7-11)13(20)25-9-15(17,18)26(22,23)24/h10-12,19,21H,2-9H2,1H3,(H,22,23,24)/t10?,11-,12?,14?,16?/m0/s1.
What are the key properties of 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 397.44 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 130312904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).